butyl 3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carboxylate

• ChemBase编号: 564043
• 分子式: C18H31N5O2
• 平均质量: 349.47104
• 单一同位素质量: 349.24777526
• SMILES: n1(c(nnc1CN1CCCC1)C1CN(C(=O)OCCCC)CCC1)C
• Canonical SMILES: CCCCOC(=O)N1CCCC(C1)c1nnc(n1C)CN1CCCC1
• InChI: InChI=1S/C18H31N5O2/c1-3-4-12-25-18(24)23-11-7-8-15(13-23)17-20-19-16(21(17)2)14-22-9-5-6-10-22/h15H,3-14H2,1-2H3
• InChIKey: LDHHBBNPBXTERJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: butyl 3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carboxylate
• IUPAC传统名: butyl 3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carboxylate
• 别名: butyl 3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.055155955
• LogD (pH = 7.4): 1.3225317
• Log P: 1.4740434
• 摩尔折射率: 99.3178 cm^3
• 极化性: 37.630573 Å^3
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.07
• LOG S: -2.51
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 7