1-{4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-3,3-dimethylbutan-1-one

• ChemBase编号: 520188
• 分子式: C21H35N5O
• 平均质量: 373.5355
• 单一同位素质量: 373.28416077
• SMILES: n1(c(nnc1C1CCN(C(=O)CC(C)(C)C)CC1)CN1CCCC1)C1CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1nnc(n1C1CC1)CN1CCCC1)CC(C)(C)C
• InChI: InChI=1S/C21H35N5O/c1-21(2,3)14-19(27)25-12-8-16(9-13-25)20-23-22-18(26(20)17-6-7-17)15-24-10-4-5-11-24/h16-17H,4-15H2,1-3H3
• InChIKey: RVSYVRYHKKHSDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-3,3-dimethylbutan-1-one
• IUPAC传统名: 1-{4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}-3,3-dimethylbutan-1-one
• 别名: 4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(3,3-dimethylbutanoyl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.015408424
• LogD (pH = 7.4): 1.4123609
• Log P: 1.5726811
• 摩尔折射率: 109.4374 cm^3
• 极化性: 41.71794 Å^3
• 极化表面积: 54.26 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: 2.06
• LOG S: -3.68
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6