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

• ChemBase编号: 430205
• 分子式: C21H30N6O
• 平均质量: 382.5025
• 单一同位素质量: 382.24810961
• SMILES: n1(c(nnc1CN1CCCC1)C1CN(C(=O)CCc2ccncc2)CCC1)C
• Canonical SMILES: O=C(N1CCCC(C1)c1nnc(n1C)CN1CCCC1)CCc1ccncc1
• InChI: InChI=1S/C21H30N6O/c1-25-19(16-26-12-2-3-13-26)23-24-21(25)18-5-4-14-27(15-18)20(28)7-6-17-8-10-22-11-9-17/h8-11,18H,2-7,12-16H2,1H3
• InChIKey: HEWULGHGRFUVQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-3-(pyridin-4-yl)propan-1-one
• IUPAC传统名: 1-{3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}-3-(pyridin-4-yl)propan-1-one
• 别名: 4-(3-{3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-3-oxopropyl)pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.0536772
• LogD (pH = 7.4): 0.4388362
• Log P: 0.5920893
• 摩尔折射率: 110.9866 cm^3
• 极化性: 41.93473 Å^3
• 极化表面积: 67.15 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: 1.11
• LOG S: -1.64
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 6