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

• ChemBase编号: 777860
• 分子式: C21H31N7
• 平均质量: 381.51774
• 单一同位素质量: 381.26409403
• SMILES: n1(c(nnc1C1CCN(Cc2c(nccc2)N)CC1)CN1CCCC1)C1CC1
• Canonical SMILES: Nc1ncccc1CN1CCC(CC1)c1nnc(n1C1CC1)CN1CCCC1
• InChI: InChI=1S/C21H31N7/c22-20-17(4-3-9-23-20)14-27-12-7-16(8-13-27)21-25-24-19(28(21)18-5-6-18)15-26-10-1-2-11-26/h3-4,9,16,18H,1-2,5-8,10-15H2,(H2,22,23)
• InChIKey: GVCDYRGDVRKMHE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.2392304
• LogD (pH = 7.4): -0.011260417
• Log P: 0.88594824
• 摩尔折射率: 114.3842 cm^3
• 极化性: 42.583096 Å^3
• 极化表面积: 76.1 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: 1
• Log P: 0.73
• LOG S: -1.6
• 极化表面积: 76.1 Å^2
• 可自由旋转的化学键: 6