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

• ChemBase编号: 436072
• 分子式: C18H25N7O
• 平均质量: 355.4374
• 单一同位素质量: 355.21205846
• SMILES: n1(c(nnc1C1CCN(C(=O)c2nccnc2)CC1)CN1CCCC1)C
• Canonical SMILES: O=C(c1nccnc1)N1CCC(CC1)c1nnc(n1C)CN1CCCC1
• InChI: InChI=1S/C18H25N7O/c1-23-16(13-24-8-2-3-9-24)21-22-17(23)14-4-10-25(11-5-14)18(26)15-12-19-6-7-20-15/h6-7,12,14H,2-5,8-11,13H2,1H3
• InChIKey: WTFIVXZADDSGBC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.350738
• LogD (pH = 7.4): -0.9722432
• Log P: -0.8203743
• 摩尔折射率: 99.9593 cm^3
• 极化性: 37.17597 Å^3
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.53
• LOG S: -2.65
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 4