N-(cyclopropylmethyl)-1-propyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase编号: 398076
• 分子式: C19H30N4OS
• 平均质量: 362.5327
• 单一同位素质量: 362.2140326
• SMILES: c1(c2c(n(n1)CCC)CCC(C2)NCC1CC1)C(=O)N1CCSCC1
• Canonical SMILES: CCCn1nc(c2c1CCC(C2)NCC1CC1)C(=O)N1CCSCC1
• InChI: InChI=1S/C19H30N4OS/c1-2-7-23-17-6-5-15(20-13-14-3-4-14)12-16(17)18(21-23)19(24)22-8-10-25-11-9-22/h14-15,20H,2-13H2,1H3
• InChIKey: CASVFBSXHRLQMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclopropylmethyl)-1-propyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-(cyclopropylmethyl)-1-propyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: N-(cyclopropylmethyl)-1-propyl-3-(4-thiomorpholinylcarbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.9533227
• LogD (pH = 7.4): -0.19183764
• Log P: 2.261343
• 摩尔折射率: 115.6512 cm^3
• 极化性: 39.768463 Å^3
• 极化表面积: 50.16 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: 4
• 质子供体: 1
• Log P: 1.58
• LOG S: -4.78
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4