4-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 626672
• 分子式: C19H26ClN5O
• 平均质量: 375.89564
• 单一同位素质量: 375.18258816
• SMILES: c1(nn(c2c1c(Cl)ccc2)C)CN1CC2(N(CC1)C)CCC(=O)NCC2
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)Cc1nn(c2c1c(Cl)ccc2)C
• InChI: InChI=1S/C19H26ClN5O/c1-23-10-11-25(13-19(23)7-6-17(26)21-9-8-19)12-15-18-14(20)4-3-5-16(18)24(2)22-15/h3-5H,6-13H2,1-2H3,(H,21,26)
• InChIKey: MHWICUQAPBWFJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-[(4-chloro-1-methylindazol-3-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 4-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 13.755515
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9845277
• LogD (pH = 7.4): -0.36478266
• Log P: 1.186378
• 摩尔折射率: 114.8786 cm^3
• 极化性: 41.336132 Å^3
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.53
• LOG S: -2.39
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 2