1-ethyl-3-(morpholine-4-carbonyl)-N-(thiophen-3-ylmethyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase编号: 834446
• 分子式: C19H26N4O2S
• 平均质量: 374.50034
• 单一同位素质量: 374.17764709
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCc1cscc1)C(=O)N1CCOCC1
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCc1cscc1)C(=O)N1CCOCC1
• InChI: InChI=1S/C19H26N4O2S/c1-2-23-17-4-3-15(20-12-14-5-10-26-13-14)11-16(17)18(21-23)19(24)22-6-8-25-9-7-22/h5,10,13,15,20H,2-4,6-9,11-12H2,1H3
• InChIKey: WASJOKCQKJXJES-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2147712
• LogD (pH = 7.4): 0.1415268
• Log P: 1.8834991
• 摩尔折射率: 114.618 cm^3
• 极化性: 39.031002 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.47
• LOG S: -3.88
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 4