1-[2-(piperazin-1-yl)ethyl]-N-[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 316240
• 分子式: C17H29N7O2
• 平均质量: 363.45786
• 单一同位素质量: 363.2382732
• SMILES: c1(nnn(c1)CCN1CCNCC1)C(=O)N[C@@H]1[C@@H](N2CCCC2)COC1
• Canonical SMILES: O=C(c1nnn(c1)CCN1CCNCC1)N[C@H]1COC[C@@H]1N1CCCC1
• InChI: InChI=1S/C17H29N7O2/c25-17(19-15-12-26-13-16(15)23-5-1-2-6-23)14-11-24(21-20-14)10-9-22-7-3-18-4-8-22/h11,15-16,18H,1-10,12-13H2,(H,19,25)/t15-,16-/m0/s1
• InChIKey: WQLXZAYLZNWQKM-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(piperazin-1-yl)ethyl]-N-[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[2-(piperazin-1-yl)ethyl]-N-[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-piperazin-1-ylethyl)-N-[(3R*,4R*)-4-pyrrolidin-1-yltetrahydrofuran-3-yl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.792338
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -5.9689345
• LogD (pH = 7.4): -2.9636698
• Log P: -0.7114114
• 摩尔折射率: 109.671 cm^3
• 极化性: 37.93208 Å^3
• 极化表面积: 87.55 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -0.59
• LOG S: -2.66
• 极化表面积: 87.55 Å^2
• 可自由旋转的化学键: 6