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

• ChemBase编号: 685659
• 分子式: C20H29N7O
• 平均质量: 383.49056
• 单一同位素质量: 383.24335858
• SMILES: c1(n(c(nn1)C1CCN(C(=O)CN2CCCC2)CC1)C1CC1)Cn1nccc1
• Canonical SMILES: O=C(N1CCC(CC1)c1nnc(n1C1CC1)Cn1cccn1)CN1CCCC1
• InChI: InChI=1S/C20H29N7O/c28-19(15-24-9-1-2-10-24)25-12-6-16(7-13-25)20-23-22-18(27(20)17-4-5-17)14-26-11-3-8-21-26/h3,8,11,16-17H,1-2,4-7,9-10,12-15H2
• InChIKey: RSRBAHAVRHTYQD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.5799923
• LogD (pH = 7.4): -0.8101915
• Log P: -0.057054788
• 摩尔折射率: 119.5881 cm^3
• 极化性: 40.69595 Å^3
• 极化表面积: 72.08 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: 5
• 质子供体: 0
• Log P: 0.39
• LOG S: -2.33
• 极化表面积: 72.08 Å^2
• 可自由旋转的化学键: 6