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

• ChemBase编号: 519025
• 分子式: C22H26N4S
• 平均质量: 378.53364
• 单一同位素质量: 378.18781785
• SMILES: n1(c2c(cn1)C(NCc1sc(cc1)C1CCCC1)CCC2)c1ncccc1
• Canonical SMILES: C1CCC(C1)c1ccc(s1)CNC1CCCc2c1cnn2c1ccccn1
• InChI: InChI=1S/C22H26N4S/c1-2-7-16(6-1)21-12-11-17(27-21)14-24-19-8-5-9-20-18(19)15-25-26(20)22-10-3-4-13-23-22/h3-4,10-13,15-16,19,24H,1-2,5-9,14H2
• InChIKey: HGYPYGQRNIMVBC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.426561
• LogD (pH = 7.4): 4.117661
• Log P: 5.1872993
• 摩尔折射率: 110.9918 cm^3
• 极化性: 42.4039 Å^3
• 极化表面积: 42.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.72
• LOG S: -5.97
• 极化表面积: 42.74 Å^2
• 可自由旋转的化学键: 5