N-(1-methyl-1H-1,2,4-triazol-3-yl)-3-(propoxymethyl)pyrrolidine-1-carboxamide

• ChemBase编号: 795097
• 分子式: C12H21N5O2
• 平均质量: 267.32744
• 单一同位素质量: 267.16952494
• SMILES: c1(ncn(n1)C)NC(=O)N1CC(CC1)COCCC
• Canonical SMILES: CCCOCC1CCN(C1)C(=O)Nc1ncn(n1)C
• InChI: InChI=1S/C12H21N5O2/c1-3-6-19-8-10-4-5-17(7-10)12(18)14-11-13-9-16(2)15-11/h9-10H,3-8H2,1-2H3,(H,14,15,18)
• InChIKey: NRPBDJIQFFYEPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-methyl-1H-1,2,4-triazol-3-yl)-3-(propoxymethyl)pyrrolidine-1-carboxamide
• IUPAC传统名: N-(1-methyl-1,2,4-triazol-3-yl)-3-(propoxymethyl)pyrrolidine-1-carboxamide
• 别名: N-(1-methyl-1H-1,2,4-triazol-3-yl)-3-(propoxymethyl)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.643901
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6429941
• LogD (pH = 7.4): 0.6429709
• Log P: 0.64299446
• 摩尔折射率: 85.2809 cm^3
• 极化性: 26.958433 Å^3
• 极化表面积: 72.28 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: 4
• 质子供体: 1
• Log P: 0.08
• LOG S: -2.53
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 5