N-[2-(1H-1,2,3-benzotriazol-1-yl)ethyl]-3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propanamide

• ChemBase编号: 823511
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: n1nc2c(n1CCNC(=O)CCc1c3c(n[nH]1)CCCC3)cccc2
• Canonical SMILES: O=C(CCc1[nH]nc2c1CCCC2)NCCn1nnc2c1cccc2
• InChI: InChI=1S/C18H22N6O/c25-18(10-9-15-13-5-1-2-6-14(13)20-21-15)19-11-12-24-17-8-4-3-7-16(17)22-23-24/h3-4,7-8H,1-2,5-6,9-12H2,(H,19,25)(H,20,21)
• InChIKey: CMHMVDINUPOOJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-1,2,3-benzotriazol-1-yl)ethyl]-3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propanamide
• IUPAC传统名: N-[2-(1,2,3-benzotriazol-1-yl)ethyl]-3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propanamide
• 别名: N-[2-(1H-1,2,3-benzotriazol-1-yl)ethyl]-3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.36959
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1192877
• LogD (pH = 7.4): 2.120166
• Log P: 2.1201773
• 摩尔折射率: 106.7679 cm^3
• 极化性: 37.063606 Å^3
• 极化表面积: 88.49 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: 4
• 质子供体: 2
• Log P: 1.48
• LOG S: -2.93
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 6