4-{4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carbonyl}pyridine

• ChemBase编号: 730194
• 分子式: C21H28N6O
• 平均质量: 380.48662
• 单一同位素质量: 380.23245955
• SMILES: n1(c(nnc1C1CCN(C(=O)c2ccncc2)CC1)CN1CCCC1)C1CC1
• Canonical SMILES: O=C(c1ccncc1)N1CCC(CC1)c1nnc(n1C1CC1)CN1CCCC1
• InChI: InChI=1S/C21H28N6O/c28-21(17-5-9-22-10-6-17)26-13-7-16(8-14-26)20-24-23-19(27(20)18-3-4-18)15-25-11-1-2-12-25/h5-6,9-10,16,18H,1-4,7-8,11-15H2
• InChIKey: DKDYYUOUCUIZBL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.0831318
• LogD (pH = 7.4): 0.31665593
• Log P: 0.47701234
• 摩尔折射率: 109.6994 cm^3
• 极化性: 40.99605 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.25
• LOG S: -3.07
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5