N-[(6-chloro-2H-chromen-3-yl)methyl]-1-(pyridin-2-yl)-4,5,6,7-tetrahydro-1H-indazol-4-amine

• ChemBase编号: 484295
• 分子式: C22H21ClN4O
• 平均质量: 392.88134
• 单一同位素质量: 392.14038899
• SMILES: n1(c2c(cn1)C(NCC1=Cc3c(OC1)ccc(c3)Cl)CCC2)c1ncccc1
• Canonical SMILES: Clc1ccc2c(c1)C=C(CO2)CNC1CCCc2c1cnn2c1ccccn1
• InChI: InChI=1S/C22H21ClN4O/c23-17-7-8-21-16(11-17)10-15(14-28-21)12-25-19-4-3-5-20-18(19)13-26-27(20)22-6-1-2-9-24-22/h1-2,6-11,13,19,25H,3-5,12,14H2
• InChIKey: JMOWOAZRDSKLMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(6-chloro-2H-chromen-3-yl)methyl]-1-(pyridin-2-yl)-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC传统名: N-[(6-chloro-2H-chromen-3-yl)methyl]-1-(pyridin-2-yl)-4,5,6,7-tetrahydroindazol-4-amine
• 别名: N-[(6-chloro-2H-chromen-3-yl)methyl]-1-(2-pyridinyl)-4,5,6,7-tetrahydro-1H-indazol-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2288738
• LogD (pH = 7.4): 2.912645
• Log P: 4.009014
• 摩尔折射率: 112.0322 cm^3
• 极化性: 42.515076 Å^3
• 极化表面积: 51.97 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.62
• LOG S: -5.25
• 极化表面积: 51.97 Å^2
• 可自由旋转的化学键: 4