(3R,4R)-N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-4-(2-ethyl-4-methyl-1H-imidazol-5-yl)-N,1-dimethylpyrrolidine-3-carboxamide

• ChemBase编号: 316109
• 分子式: C20H30N6O
• 平均质量: 370.4918
• 单一同位素质量: 370.24810961
• SMILES: [C@H]1([C@@H](c2c(nc([nH]2)CC)C)CN(C1)C)C(=O)N(Cc1n[nH]c2c1CCC2)C
• Canonical SMILES: CCc1nc(c([nH]1)[C@H]1CN(C[C@@H]1C(=O)N(Cc1n[nH]c2c1CCC2)C)C)C
• InChI: InChI=1S/C20H30N6O/c1-5-18-21-12(2)19(22-18)14-9-25(3)10-15(14)20(27)26(4)11-17-13-7-6-8-16(13)23-24-17/h14-15H,5-11H2,1-4H3,(H,21,22)(H,23,24)/t14-,15-/m0/s1
• InChIKey: AQOAQPVHMZBBJT-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-4-(2-ethyl-4-methyl-1H-imidazol-5-yl)-N,1-dimethylpyrrolidine-3-carboxamide
• IUPAC传统名: (3R,4R)-N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-4-(2-ethyl-5-methyl-3H-imidazol-4-yl)-N,1-dimethylpyrrolidine-3-carboxamide
• 别名: (3R*,4R*)-4-(2-ethyl-4-methyl-1H-imidazol-5-yl)-N,1-dimethyl-N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)pyrrolidine-3-carboxamide

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.599823
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.3783345
• LogD (pH = 7.4): -0.9869555
• Log P: 0.63786453
• 摩尔折射率: 107.0343 cm^3
• 极化性: 40.29437 Å^3
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 5

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.36
• LOG S: -2.21
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 5