3-[(4-cyclopropyl-1H-1,2,3-triazol-1-yl)methyl]-1-[1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]piperidine

• ChemBase编号: 362299
• 分子式: C20H30N6O
• 平均质量: 370.4918
• 单一同位素质量: 370.24810961
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)N1CC(Cn2nnc(c2)C2CC2)CCC1
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)N1CCCC(C1)Cn1nnc(c1)C1CC1)C)C
• InChI: InChI=1S/C20H30N6O/c1-14(2)9-17-10-19(24(3)22-17)20(27)25-8-4-5-15(11-25)12-26-13-18(21-23-26)16-6-7-16/h10,13-16H,4-9,11-12H2,1-3H3
• InChIKey: WGNPMJGCJGNXJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-cyclopropyl-1H-1,2,3-triazol-1-yl)methyl]-1-[1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]piperidine
• IUPAC传统名: 3-[(4-cyclopropyl-1,2,3-triazol-1-yl)methyl]-1-[2-methyl-5-(2-methylpropyl)pyrazole-3-carbonyl]piperidine
• 别名: 3-[(4-cyclopropyl-1H-1,2,3-triazol-1-yl)methyl]-1-[(3-isobutyl-1-methyl-1H-pyrazol-5-yl)carbonyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4526951
• LogD (pH = 7.4): 2.4527826
• Log P: 2.4527838
• 摩尔折射率: 127.57 cm^3
• 极化性: 39.604862 Å^3
• 极化表面积: 68.84 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: 0
• Log P: 2.13
• LOG S: -3.72
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 6