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

• ChemBase编号: 407830
• 分子式: C20H29N7O
• 平均质量: 383.49056
• 单一同位素质量: 383.24335858
• SMILES: n1(c(nnc1C1CCN(C(=O)CN2CCCC2)CC1)Cn1cncc1)C1CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1nnc(n1C1CC1)Cn1cncc1)CN1CCCC1
• InChI: InChI=1S/C20H29N7O/c28-19(14-24-8-1-2-9-24)26-10-5-16(6-11-26)20-23-22-18(27(20)17-3-4-17)13-25-12-7-21-15-25/h7,12,15-17H,1-6,8-11,13-14H2
• InChIKey: DJLDAEKBGKPYQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[4-cyclopropyl-5-(1H-imidazol-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-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}-2-(pyrrolidin-1-yl)ethanone
• 别名: 4-[4-cyclopropyl-5-(1H-imidazol-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): -3.427829
• LogD (pH = 7.4): -1.193551
• Log P: -0.3797088
• 摩尔折射率: 108.5362 cm^3
• 极化性: 40.70211 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: 0.02
• LOG S: -3.32
• 极化表面积: 72.08 Å^2
• 可自由旋转的化学键: 6