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

• ChemBase编号: 441558
• 分子式: C21H29N7O
• 平均质量: 395.50126
• 单一同位素质量: 395.24335858
• SMILES: n1(c(nnc1C1CCN(C(=O)c2ncc(nc2)C)CC1)CN1CCCC1)C1CC1
• Canonical SMILES: Cc1cnc(cn1)C(=O)N1CCC(CC1)c1nnc(n1C1CC1)CN1CCCC1
• InChI: InChI=1S/C21H29N7O/c1-15-12-23-18(13-22-15)21(29)27-10-6-16(7-11-27)20-25-24-19(28(20)17-4-5-17)14-26-8-2-3-9-26/h12-13,16-17H,2-11,14H2,1H3
• InChIKey: GGECRSINDDXHPG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.7807133
• LogD (pH = 7.4): -0.3837597
• Log P: -0.2234396
• 摩尔折射率: 111.762 cm^3
• 极化性: 41.888584 Å^3
• 极化表面积: 80.04 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: 6
• 质子供体: 0
• Log P: -0.09
• LOG S: -3.32
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 5