5-chloro-N-[3-(1H-indazol-1-yl)propyl]-2,3-dihydro-1H-indole-2-carboxamide

• ChemBase编号: 844946
• 分子式: C19H19ClN4O
• 平均质量: 354.83336
• 单一同位素质量: 354.12473893
• SMILES: n1n(c2c(c1)cccc2)CCCNC(=O)C1Nc2c(C1)cc(cc2)Cl
• Canonical SMILES: O=C(C1Cc2c(N1)ccc(c2)Cl)NCCCn1ncc2c1cccc2
• InChI: InChI=1S/C19H19ClN4O/c20-15-6-7-16-14(10-15)11-17(23-16)19(25)21-8-3-9-24-18-5-2-1-4-13(18)12-22-24/h1-2,4-7,10,12,17,23H,3,8-9,11H2,(H,21,25)
• InChIKey: VVSLVQLNMHACAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-N-[3-(1H-indazol-1-yl)propyl]-2,3-dihydro-1H-indole-2-carboxamide
• IUPAC传统名: 5-chloro-N-[3-(indazol-1-yl)propyl]-2,3-dihydro-1H-indole-2-carboxamide
• 别名: 5-chloro-N-[3-(1H-indazol-1-yl)propyl]indoline-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.750368
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5050159
• LogD (pH = 7.4): 2.5050483
• Log P: 2.5050488
• 摩尔折射率: 111.1005 cm^3
• 极化性: 38.748196 Å^3
• 极化表面积: 58.95 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: 2
• 质子供体: 2
• Log P: 2.75
• LOG S: -4.14
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 5