N-methyl-3-(morpholine-4-carbonyl)-1-propyl-N-(1,3-thiazol-4-ylmethyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase编号: 840068
• 分子式: C20H29N5O2S
• 平均质量: 403.54156
• 单一同位素质量: 403.20419619
• SMILES: c1(c2c(n(n1)CCC)CCC(C2)N(Cc1ncsc1)C)C(=O)N1CCOCC1
• Canonical SMILES: CCCn1nc(c2c1CCC(C2)N(Cc1cscn1)C)C(=O)N1CCOCC1
• InChI: InChI=1S/C20H29N5O2S/c1-3-6-25-18-5-4-16(23(2)12-15-13-28-14-21-15)11-17(18)19(22-25)20(26)24-7-9-27-10-8-24/h13-14,16H,3-12H2,1-2H3
• InChIKey: NJOMACGRVKBVRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-(morpholine-4-carbonyl)-1-propyl-N-(1,3-thiazol-4-ylmethyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-methyl-3-(morpholine-4-carbonyl)-1-propyl-N-(1,3-thiazol-4-ylmethyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: N-methyl-3-(4-morpholinylcarbonyl)-1-propyl-N-(1,3-thiazol-4-ylmethyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.037434876
• LogD (pH = 7.4): 1.5326049
• Log P: 1.7488922
• 摩尔折射率: 122.0171 cm^3
• 极化性: 41.851147 Å^3
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.17
• LOG S: -2.69
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 4