4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-[(4-methyl-1H-imidazol-5-yl)methyl]piperidine

• ChemBase编号: 559491
• 分子式: C20H31N7
• 平均质量: 369.50704
• 单一同位素质量: 369.26409403
• SMILES: n1(c(nnc1C1CCN(Cc2c(nc[nH]2)C)CC1)CN1CCCC1)C1CC1
• Canonical SMILES: Cc1nc[nH]c1CN1CCC(CC1)c1nnc(n1C1CC1)CN1CCCC1
• InChI: InChI=1S/C20H31N7/c1-15-18(22-14-21-15)12-26-10-6-16(7-11-26)20-24-23-19(27(20)17-4-5-17)13-25-8-2-3-9-25/h14,16-17H,2-13H2,1H3,(H,21,22)
• InChIKey: VYKOXFBJIMODAV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.8008196
• LogD (pH = 7.4): -0.5319822
• Log P: 0.27099037
• 摩尔折射率: 108.951 cm^3
• 极化性: 40.922916 Å^3
• 极化表面积: 65.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.055681

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.41
• LOG S: -1.24
• 极化表面积: 65.87 Å^2
• 可自由旋转的化学键: 6