N-methyl-N-(1,2-oxazol-3-ylmethyl)-1-propyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase编号: 373332
• 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(Cc1nocc1)C)C(=O)N1CCSCC1
• Canonical SMILES: CCCn1nc(c2c1CCC(C2)N(Cc1nocc1)C)C(=O)N1CCSCC1
• InChI: InChI=1S/C20H29N5O2S/c1-3-7-25-18-5-4-16(23(2)14-15-6-10-27-22-15)13-17(18)19(21-25)20(26)24-8-11-28-12-9-24/h6,10,16H,3-5,7-9,11-14H2,1-2H3
• InChIKey: QXZJTLRTYAGHLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(1,2-oxazol-3-ylmethyl)-1-propyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-methyl-N-(1,2-oxazol-3-ylmethyl)-1-propyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: N-(3-isoxazolylmethyl)-N-methyl-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.22344747
• LogD (pH = 7.4): 1.7746941
• Log P: 2.0343041
• 摩尔折射率: 124.5363 cm^3
• 极化性: 42.41319 Å^3
• 极化表面积: 67.4 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: 1.08
• LOG S: -3.64
• 极化表面积: 67.4 Å^2
• 可自由旋转的化学键: 4