N-{[(2R)-1-ethylpyrrolidin-2-yl]methyl}-5-[(2-methyl-1H-1,3-benzodiazol-1-yl)methyl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 708257
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: n1(c(nc2c1cccc2)C)Cc1cc(n[nH]1)C(=O)NC[C@@H]1N(CCC1)CC
• Canonical SMILES: CCN1CCC[C@@H]1CNC(=O)c1n[nH]c(c1)Cn1c(C)nc2c1cccc2
• InChI: InChI=1S/C20H26N6O/c1-3-25-10-6-7-16(25)12-21-20(27)18-11-15(23-24-18)13-26-14(2)22-17-8-4-5-9-19(17)26/h4-5,8-9,11,16H,3,6-7,10,12-13H2,1-2H3,(H,21,27)(H,23,24)/t16-/m1/s1
• InChIKey: WDGMPUMIHYWEEW-MRXNPFEDSA-N

名称和登记号

名称

• IUPAC标准名: N-{[(2R)-1-ethylpyrrolidin-2-yl]methyl}-5-[(2-methyl-1H-1,3-benzodiazol-1-yl)methyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-{[(2R)-1-ethylpyrrolidin-2-yl]methyl}-5-[(2-methyl-1,3-benzodiazol-1-yl)methyl]-1H-pyrazole-3-carboxamide
• 别名: N-{[(2R)-1-ethylpyrrolidin-2-yl]methyl}-5-[(2-methyl-1H-benzimidazol-1-yl)methyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 8.644307
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.6254528
• LogD (pH = 7.4): 0.76096547
• Log P: 1.3065845
• 摩尔折射率: 106.0654 cm^3
• 极化性: 41.098938 Å^3
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.75
• LOG S: -2.51
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 6