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

• ChemBase编号: 674384
• 分子式: C20H29N7
• 平均质量: 367.49116
• 单一同位素质量: 367.24844396
• SMILES: n1(c(nnc1C1CCN(c2nc(ncc2)C)CC1)CN1CCCC1)C1CC1
• Canonical SMILES: Cc1nccc(n1)N1CCC(CC1)c1nnc(n1C1CC1)CN1CCCC1
• InChI: InChI=1S/C20H29N7/c1-15-21-9-6-18(22-15)26-12-7-16(8-13-26)20-24-23-19(27(20)17-4-5-17)14-25-10-2-3-11-25/h6,9,16-17H,2-5,7-8,10-14H2,1H3
• InChIKey: JXTCTRCUSGSWOS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.7458833
• LogD (pH = 7.4): 1.5035058
• Log P: 1.7167552
• 摩尔折射率: 109.0153 cm^3
• 极化性: 40.091293 Å^3
• 极化表面积: 62.97 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: 5
• 质子供体: 0
• Log P: 0.87
• LOG S: -1.61
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 5