1-(pyridin-2-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-4,5,6,7-tetrahydro-1H-indazol-4-amine

• ChemBase编号: 424490
• 分子式: C20H23N5S
• 平均质量: 365.49512
• 单一同位素质量: 365.16741676
• SMILES: n1(c2c(cn1)C(NCc1nc3c(s1)CCCC3)CCC2)c1ncccc1
• Canonical SMILES: c1ccc(nc1)n1ncc2c1CCCC2NCc1nc2c(s1)CCCC2
• InChI: InChI=1S/C20H23N5S/c1-2-9-18-16(6-1)24-20(26-18)13-22-15-7-5-8-17-14(15)12-23-25(17)19-10-3-4-11-21-19/h3-4,10-12,15,22H,1-2,5-9,13H2
• InChIKey: DCDSCZIDPKZXBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(pyridin-2-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC传统名: 1-(pyridin-2-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-4,5,6,7-tetrahydroindazol-4-amine
• 别名: 1-(2-pyridinyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-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): 1.9043998
• LogD (pH = 7.4): 3.423772
• Log P: 3.6621268
• 摩尔折射率: 104.1821 cm^3
• 极化性: 39.601856 Å^3
• 极化表面积: 55.63 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: 2.93
• LOG S: -4.9
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 4