1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

• ChemBase编号: 788710
• 分子式: C21H35N7
• 平均质量: 385.5495
• 单一同位素质量: 385.29539416
• SMILES: c1(c(n(nc1C)CC)C)CN1CCC(c2n(c(nn2)CN2CCCC2)C)CC1
• Canonical SMILES: CCn1nc(c(c1C)CN1CCC(CC1)c1nnc(n1C)CN1CCCC1)C
• InChI: InChI=1S/C21H35N7/c1-5-28-17(3)19(16(2)24-28)14-27-12-8-18(9-13-27)21-23-22-20(25(21)4)15-26-10-6-7-11-26/h18H,5-15H2,1-4H3
• InChIKey: VZXLCXRUPSUWBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
• 别名: 1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.4005976
• LogD (pH = 7.4): -0.23672204
• Log P: 0.9881241
• 摩尔折射率: 127.7092 cm^3
• 极化性: 43.32152 Å^3
• 极化表面积: 55.01 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: 1.75
• LOG S: -2.5
• 极化表面积: 55.01 Å^2
• 可自由旋转的化学键: 6