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

• ChemBase编号: 506338
• 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)c2nnccc2)CC1)CN1CCCC1)C
• Canonical SMILES: O=C(c1cccnn1)N1CCC(CC1)c1nnc(n1C)CN1CCCC1
• InChI: InChI=1S/C18H25N7O/c1-23-16(13-24-9-2-3-10-24)21-22-17(23)14-6-11-25(12-7-14)18(26)15-5-4-8-19-20-15/h4-5,8,14H,2-3,6-7,9-13H2,1H3
• InChIKey: ICWDLYLNNCGKPD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.1128368
• LogD (pH = 7.4): -0.7343407
• Log P: -0.58247185
• 摩尔折射率: 101.9795 cm^3
• 极化性: 37.183937 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: -1.01
• LOG S: -2.24
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 4